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BioLiP

PDB CCD ID: QGV
Number of entries in BioLiP: 4
Chemical formula: C19 H14 N4 O2
InChI: InChI=1S/C19H14N4O2/c1-12-15-10-13(18(25)14-6-2-3-7-16(14)24)11-21-19(15)23(22-12)17-8-4-5-9-20-17/h2-11,24H,1H3
InChIKey: LFBMVPHWBALPPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2cc(cc3c(C)nn(c1ncccc1)c23)C(=O)c4ccccc4O
CACTVS 3.385Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O
OpenEye OEToolkits 2.0.7Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4ccccc4O
Name:(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
ChEMBL: CHEMBL4643853
ZINC: ZINC000006820310
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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